(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide

C16H19N3OS — CID 79024068

IUPAC(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C16H19N3OS/c1-2-15(17)16(20)19-13-5-7-14(8-6-13)21-11-12-4-3-9-18-10-12/h3-10,15H,2,11,17H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyYNHCFDQHIZQVQD-HNNXBMFYSA-N
MW301.42 g/mol
LogP3.05
Rot. Bonds6

About (2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide

(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide (PubChem CID 79024068) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
PubChem CID79024068
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C16H19N3OS/c1-2-15(17)16(20)19-13-5-7-14(8-6-13)21-11-12-4-3-9-18-10-12/h3-10,15H,2,11,17H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyYNHCFDQHIZQVQD-HNNXBMFYSA-N
XLogP3.05
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
3-chloro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 62727163
(2S)-N-(4-benzylsulfanylphenyl)-2-(pyridin-3-ylmethyl)butanamide
CID 167600345
2-(4-methylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 46668908
2-propylsulfonyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 60572265
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
2-(4-ethoxyphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 46669161
2-(4-ethylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 55465757
2-amino-N-(pyridin-3-ylmethyl)butanamide
CID 43649510
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430
5-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
CID 24644970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide (CID 79024068) is (2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide is CC[C@H](N)C(=O)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide?
The InChIKey is YNHCFDQHIZQVQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-15(17)16(20)19-13-5-7-14(8-6-13)21-11-12-4-3-9-18-10-12/h3-10,15H,2,11,17H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide?
(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide has a molecular weight of 301.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide is sourced from PubChem (CID 79024068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).